2-(4-メチルフェノキシ)酢酸エチル

Ethyl (p-tolyloxy)acetate

HCID 4047281CAS 67028-40-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)COc1ccc(C)cc1
InChIKey: UMNOIMVMNARUSB-UHFFFAOYSA-N
分子式: C11H14O3
平均分子量: 194.23 g/mol
単同位体質量: 194.09429431

概要

Ethyl 4-methylphenoxyacetate is a monocarboxylic acid.

名称と識別子

優先名称: Ethyl (p-tolyloxy)acetate
IUPAC: ethyl 2-(4-methylphenoxy)acetate
現地名: 2-(4-メチルフェノキシ)酢酸エチル
英語名: (4-METHYLPHENOXY) ACETIC ACID ETHYL ESTER
分子式: C11H14O3
分子量: 194.23

名称と別名

67028-40-4Ethyl (4-methylphenoxy)acetateethyl 2-(4-methylphenoxy)acetateEthyl (p-tolyloxy)acetateEthyl p-cresoxyacetateethyl 4-methylphenoxyacetatecherry oxyacetate(4-Methylphenoxy) acetic acid ethyl esterEthyl P-tolyloxyacetateFEMA No. 3157Acetic acid, p-tolyloxy-, ethyl esterAcetic acid, (4-methylphenoxy)-, ethyl ester

名称をさらに表示

(4-メチルフェノキシ)酢酸エチルp-トリルオキシ酢酸エチル2-(4-メチルフェノキシ)酢酸エチル4-メチルフェノキシ酢酸エチルトリルオキシ酢酸エチルEthyl(p-tolyloxy)acetateETHYLPARA-CRESOXYACETATEETHYL(PARA-TOLYLOXY)ACETATEEthyl 2-(p-tolyloxy)acetate2-(4-Methylphenoxy)butanoateEthyl(4-Methylphenoxy)acetate>p-Tolyloxyacetic acid ethyl ester

Acetic acid, 2-(4-methylphenoxy)-, ethyl esterDTXSID8047428EINECS 266-554-2B0Y0J494AJAI3-11229p-Tolyloxyacetic acid ethyl esterDTXCID6027428ETHYL (P-TOLYLOXY)ACETATE [FHFI]

データベース識別子

CAS: 67028-40-4
PubChem CID: 4047281
DTXSID: DTXSID8047428
ChEMBL: CHEMBL3186260
ChEBI: CHEBI:168029
UNII: B0Y0J494AJ
EC Number: 266-554-2
Nikkaji: J59.925E

物性

構造計算による物性

XLogP: 2.6
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 14
形式電荷: 0
複雑度: 171

実験および物理化学的性質

FragrancesFragrance Ingredient (Ethyl (p-tolyloxy)acetate) -> IFRA transparency List

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.075-1.080 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

Insoluble in water and oil

Miscible at room temperature (in ethanol)

Boiling Point · 2 件

120.00 to 121.00 °C. @ 1.00 mm Hg

120 - 121 °C

物理化学的性質

沸点: 142 · 142-142°C 11mm
比重(密度): 1.078 g/mL · 1.078 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.502(lit.)
FEMA: 3157 · 3157 | ETHYL (P-TOLYLOXY)ACETATE
闪点: 113 °C · 113 °C
貯蔵温度: Store at room temperature
外見: clear liquid
色: Colorless to Light yellow
臭い (Odor): 10 %。フルーティー、チェリー、干し草パウダー · ジプロピレングリコール中10.00%。フルーティー、チェリー、干し草パウダー
においのタイプ: フルーティーな
JECFA Number: 1027 · 1027
LogP: 2.4 · 2.40
EPAの化学物質情報: Acetic acid, (4-methylphenoxy)-, ethyl ester (67028-40-4)

化学的性質

化学的特性Ethyl (p-tolyloxy) acetate has a fruity, cherry, anisic honey cocoa, with a nut skin nuance and slight metallic odor.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.

Not Classified

Aggregated GHS information provided per 92 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Acetic acid, (4-methylphenoxy)-, ethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

REACH registered substance: Ethyl (4-methylphenoxy)acetate (EC: 266-554-2)

Acetic acid, (4-methylphenoxy)-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed
hs_code: 2918.99.4700
化審法: (3)-571
消防法: 危-4-3-III

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationAcetic acid, 2-(4-methylphenoxy)-, ethyl ester: ACTIVE

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